tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate

C26H31N3O3 — CID 139475609

IUPACtert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
SMILESCN(C)c1ccc(/C=C2\N=C(/C=C/C3=CCCC=C3)N(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C26H31N3O3/c1-26(2,3)32-24(30)18-29-23(16-13-19-9-7-6-8-10-19)27-22(25(29)31)17-20-11-14-21(15-12-20)28(4)5/h7,9-17H,6,8,18H2,1-5H3/b16-13+,22-17-
InChIKeyQEUJZKVEGIKKDE-NSJYKWEZSA-N
MW433.55 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate

tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate (PubChem CID 139475609) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
PubChem CID139475609
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Nametert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
SMILESCN(C)c1ccc(/C=C2\N=C(/C=C/C3=CCCC=C3)N(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C26H31N3O3/c1-26(2,3)32-24(30)18-29-23(16-13-19-9-7-6-8-10-19)27-22(25(29)31)17-20-11-14-21(15-12-20)28(4)5/h7,9-17H,6,8,18H2,1-5H3/b16-13+,22-17-
InChIKeyQEUJZKVEGIKKDE-NSJYKWEZSA-N
XLogP4.51
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475645
tert-butyl 2-[(4Z)-2-benzoyl-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475652
tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 139476155
(5Z)-3-(9-chloro-2-oxononyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-pyrimidin-5-ylethenyl]imidazol-4-one
CID 158531048
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
tert-butyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6385306
tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 3398362
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-[[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(furan-2-yl)ethenyl]-5-oxoimidazol-1-yl]acetyl]amino]cyclohexane-1-carboxamide
CID 139476364
tert-butyl 2-[(5Z)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6087575
tert-butyl 2-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6490530
tert-butyl 2-[(5Z)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 17046998
4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]cyclohexane-1-carboxylic acid
CID 139476112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate (CID 139475609) is tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate is CN(C)c1ccc(/C=C2\N=C(/C=C/C3=CCCC=C3)N(CC(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
The InChIKey is QEUJZKVEGIKKDE-NSJYKWEZSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26(2,3)32-24(30)18-29-23(16-13-19-9-7-6-8-10-19)27-22(25(29)31)17-20-11-14-21(15-12-20)28(4)5/h7,9-17H,6,8,18H2,1-5H3/b16-13+,22-17-.
What are the key properties of tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate?
tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate has a molecular weight of 433.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4Z)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate is sourced from PubChem (CID 139475609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).